methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate

C24H25FN4O4 — CID 11959147

IUPACmethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)nc12
InChIInChI=1S/C24H25FN4O4/c1-14-12-29(15(2)11-28(14)13-16-4-6-17(25)7-5-16)23(31)20-9-8-19-21(27-20)18(10-26-19)22(30)24(32)33-3/h4-10,14-15,26H,11-13H2,1-3H3/t14-,15+/m0/s1
InChIKeyRJIHIVJWDJGMDR-LSDHHAIUSA-N
MW452.49 g/mol
LogP2.79
Rot. Bonds5

About methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate

methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate (PubChem CID 11959147) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate
PubChem CID11959147
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Namemethyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)nc12
InChIInChI=1S/C24H25FN4O4/c1-14-12-29(15(2)11-28(14)13-16-4-6-17(25)7-5-16)23(31)20-9-8-19-21(27-20)18(10-26-19)22(30)24(32)33-3/h4-10,14-15,26H,11-13H2,1-3H3/t14-,15+/m0/s1
InChIKeyRJIHIVJWDJGMDR-LSDHHAIUSA-N
XLogP2.79
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate (CID 11959147) is methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)nc12.
What is the InChIKey of methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate?
The InChIKey is RJIHIVJWDJGMDR-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-14-12-29(15(2)11-28(14)13-16-4-6-17(25)7-5-16)23(31)20-9-8-19-21(27-20)18(10-26-19)22(30)24(32)33-3/h4-10,14-15,26H,11-13H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate?
methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate has a molecular weight of 452.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-oxoacetate is sourced from PubChem (CID 11959147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).